2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

C18H25N5OS — CID 131946845

IUPAC2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCNCc3cc(C(C)(C)C)n[nH]3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H25N5OS/c1-10-11(2)25-17-15(10)16(24)20-14(21-17)6-7-19-9-12-8-13(23-22-12)18(3,4)5/h8,19H,6-7,9H2,1-5H3,(H,22,23)(H,20,21,24)
InChIKeyPTZYJNOBEJLKIV-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.95
Rot. Bonds5

About 2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 131946845) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID131946845
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2nc(CCNCc3cc(C(C)(C)C)n[nH]3)[nH]c(=O)c2c1C
InChIInChI=1S/C18H25N5OS/c1-10-11(2)25-17-15(10)16(24)20-14(21-17)6-7-19-9-12-8-13(23-22-12)18(3,4)5/h8,19H,6-7,9H2,1-5H3,(H,22,23)(H,20,21,24)
InChIKeyPTZYJNOBEJLKIV-UHFFFAOYSA-N
XLogP2.95
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4,6-dimethoxypyrimidin-2-yl)amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 134702117
5,6-dimethyl-2-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 106400003
2-[2-(2,1,3-benzoxadiazol-4-ylmethylamino)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 131945997
2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one;hydrochloride
CID 47000740
5,6-dimethyl-2-[(3-methylpentan-3-ylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 103864801
2-[[(2-ethoxy-2-methylpropyl)amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 114942058
2-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 60694076
5,6-dimethyl-2-[(3-methylsulfanylpropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 63967133
N-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylamino]ethyl]acetamide
CID 39147164
2-[2-[[(E)-3-(4-methoxyphenyl)prop-2-enyl]amino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 131950554
5,6-dimethyl-2-[[(5-methylthiophen-2-yl)methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 62054161
2-[[3-(diethylamino)propylamino]methyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 39147308

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 131946845) is 2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1sc2nc(CCNCc3cc(C(C)(C)C)n[nH]3)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is PTZYJNOBEJLKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-10-11(2)25-17-15(10)16(24)20-14(21-17)6-7-19-9-12-8-13(23-22-12)18(3,4)5/h8,19H,6-7,9H2,1-5H3,(H,22,23)(H,20,21,24).
What are the key properties of 2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 359.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-tert-butyl-1H-pyrazol-5-yl)methylamino]ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 131946845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).